[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone

C22H14ClF2N3O — CID 58538029

IUPAC[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone
SMILESCn1nc(-c2ccc(Cl)cc2)c(C(=O)c2cccnc2)c1-c1ccc(F)cc1F
InChIInChI=1S/C22H14ClF2N3O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13/h2-12H,1H3
InChIKeyZNFYQPRZERMXDM-UHFFFAOYSA-N
MW409.82 g/mol
LogP5.31
Rot. Bonds4

About [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone

[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone (PubChem CID 58538029) has the molecular formula C22H14ClF2N3O and a molecular weight of 409.82 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone
PubChem CID58538029
Molecular FormulaC22H14ClF2N3O
Molecular Weight409.82 g/mol
Exact Mass409.08
IUPAC Name[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone
SMILESCn1nc(-c2ccc(Cl)cc2)c(C(=O)c2cccnc2)c1-c1ccc(F)cc1F
InChIInChI=1S/C22H14ClF2N3O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13/h2-12H,1H3
InChIKeyZNFYQPRZERMXDM-UHFFFAOYSA-N
XLogP5.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.82
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone (CID 58538029) is [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone is Cn1nc(-c2ccc(Cl)cc2)c(C(=O)c2cccnc2)c1-c1ccc(F)cc1F.
What is the InChIKey of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
The InChIKey is ZNFYQPRZERMXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF2N3O/c1-28-21(17-9-8-16(24)11-18(17)25)19(22(29)14-3-2-10-26-12-14)20(27-28)13-4-6-15(23)7-5-13/h2-12H,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone?
[3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone has a molecular weight of 409.82 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 58538029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).